bis[2-(chloromethyl)-4-nitrophenyl] carbonate

C15H10Cl2N2O7 — CID 87463333

IUPACbis[2-(chloromethyl)-4-nitrophenyl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1CCl)Oc1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C15H10Cl2N2O7/c16-7-9-5-11(18(21)22)1-3-13(9)25-15(20)26-14-4-2-12(19(23)24)6-10(14)8-17/h1-6H,7-8H2
InChIKeyYSIYGQMAXNWXFL-UHFFFAOYSA-N
MW401.16 g/mol
LogP4.56
Rot. Bonds6

About bis[2-(chloromethyl)-4-nitrophenyl] carbonate

bis[2-(chloromethyl)-4-nitrophenyl] carbonate (PubChem CID 87463333) has the molecular formula C15H10Cl2N2O7 and a molecular weight of 401.16 g/mol. Its IUPAC name is bis[2-(chloromethyl)-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-(chloromethyl)-4-nitrophenyl] carbonate
PubChem CID87463333
Molecular FormulaC15H10Cl2N2O7
Molecular Weight401.16 g/mol
Exact Mass399.99
IUPAC Namebis[2-(chloromethyl)-4-nitrophenyl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1CCl)Oc1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C15H10Cl2N2O7/c16-7-9-5-11(18(21)22)1-3-13(9)25-15(20)26-14-4-2-12(19(23)24)6-10(14)8-17/h1-6H,7-8H2
InChIKeyYSIYGQMAXNWXFL-UHFFFAOYSA-N
XLogP4.56
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.16
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
CID 164884062
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate
CID 162350988
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
CID 141265764
[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate
CID 69331195
2-(chloromethyl)-1-(3-chlorophenoxy)-4-nitrobenzene
CID 28964841
2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
CID 70700209
bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
CID 141323190

Frequently Asked Questions

What is the IUPAC name of bis[2-(chloromethyl)-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-(chloromethyl)-4-nitrophenyl] carbonate (CID 87463333) is bis[2-(chloromethyl)-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-(chloromethyl)-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-(chloromethyl)-4-nitrophenyl] carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1CCl)Oc1ccc([N+](=O)[O-])cc1CCl.
What is the InChIKey of bis[2-(chloromethyl)-4-nitrophenyl] carbonate?
The InChIKey is YSIYGQMAXNWXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O7/c16-7-9-5-11(18(21)22)1-3-13(9)25-15(20)26-14-4-2-12(19(23)24)6-10(14)8-17/h1-6H,7-8H2.
What are the key properties of bis[2-(chloromethyl)-4-nitrophenyl] carbonate?
bis[2-(chloromethyl)-4-nitrophenyl] carbonate has a molecular weight of 401.16 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(chloromethyl)-4-nitrophenyl] carbonate is sourced from PubChem (CID 87463333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).